C663-0725 Screening compound: methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

C663-0725 Screening compound: methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
C663-0725 Screening compound: methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0725
methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C663-0725

Molecular Formula

C17H14F3N5O2S2 (C17 H14 F3 N5 O2 S2)

Compound Name

methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

IUPAC name

methyl 2-({5-[(pyrimidin-2-ylsulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl}sulfanyl)acetate

SMILES

COC(CSc1nnc(CSc2ncccn2)n1-c1cc(C(F)(F)F)ccc1)=O

InChI

InChI=1S/C17H14F3N5O2S2/c1-27-14(26)10-29-16-24-23-13(9-28-15-21-6-3-7-22-15)25(16)12-5-2-4-11(8-12)17(18,19)20/h2-8H,9-10H2,1H3

InChI Key

TVDMTRQOJIRJSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04473600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.644

Distribution Coefficient, logD

2.642

Water Solubility, LogSw

-2.88

Polar Surface Area

64.697

Acid Dissociation Constant (pKa)

19.38

Base Dissociation Constant (pKb)

4.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C663-0725 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C663-0725 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0725?
Check Price and Availability of C663-0725, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C663-0725 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0725
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0725
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C663-0725 available by request